3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C35H35ClN4O4 — CID 15005368

About 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15005368) has the molecular formula C35H35ClN4O4 and a molecular weight of 611.14 g/mol. Its IUPAC name is 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15005368
• Molecular Formula: C35H35ClN4O4
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.23
• IUPAC Name: 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OC2CCCCC2)C1c1ccccc1Cl
• InChI: InChI=1S/C35H35ClN4O4/c1-4-43-34(41)32-31(26-12-8-9-13-27(26)36)30(35(42)44-25-10-6-5-7-11-25)21(2)38-33(32)23-14-16-24(17-15-23)40-22(3)39-28-20-37-19-18-29(28)40/h8-9,12-20,25,31,38H,4-7,10-11H2,1-3H3
• InChIKey: HPFFAZRIBHQELD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15005368) is 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OC2CCCCC2)C1c1ccccc1Cl.

What is the InChIKey of 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HPFFAZRIBHQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O4/c1-4-43-34(41)32-31(26-12-8-9-13-27(26)36)30(35(42)44-25-10-6-5-7-11-25)21(2)38-33(32)23-14-16-24(17-15-23)40-22(3)39-28-20-37-19-18-29(28)40/h8-9,12-20,25,31,38H,4-7,10-11H2,1-3H3.

What are the key properties of 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 611.14 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-cyclohexyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15005368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).